ethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C23H22F3N5O5 — CID 163530120

IUPACethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(COc2ncc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)C1
InChIInChI=1S/C23H22F3N5O5/c1-2-34-22(33)31-9-8-14(12-31)13-35-21-27-10-16(11-28-21)29-19(32)17-18(23(24,25)26)36-20(30-17)15-6-4-3-5-7-15/h3-7,10-11,14H,2,8-9,12-13H2,1H3,(H,29,32)
InChIKeyDSGOUSBMHGRTLE-UHFFFAOYSA-N
MW505.45 g/mol
LogP4.26
Rot. Bonds7

About ethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate

ethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 163530120) has the molecular formula C23H22F3N5O5 and a molecular weight of 505.45 g/mol. Its IUPAC name is ethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID163530120
Molecular FormulaC23H22F3N5O5
Molecular Weight505.45 g/mol
Exact Mass505.16
IUPAC Nameethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(COc2ncc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)C1
InChIInChI=1S/C23H22F3N5O5/c1-2-34-22(33)31-9-8-14(12-31)13-35-21-27-10-16(11-28-21)29-19(32)17-18(23(24,25)26)36-20(30-17)15-6-4-3-5-7-15/h3-7,10-11,14H,2,8-9,12-13H2,1H3,(H,29,32)
InChIKeyDSGOUSBMHGRTLE-UHFFFAOYSA-N
XLogP4.26
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 59185671
ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 162585409
prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 58431663
4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 68722290
2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid
CID 25118299
N-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 52936954
4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 52937057
N-[5-[(3S)-3-methoxypyrrolidin-1-yl]-2-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59301365
N-[6-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 86632274
N-[6-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59301432
trans-(1S,2S)-2-[3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]anilino]pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 66738756
2,2-dimethyl-4-oxo-4-[(3S)-3-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenoxy]pyrrolidin-1-yl]butanoic acid
CID 25120425

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 163530120) is ethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCC(COc2ncc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)C1.
What is the InChIKey of ethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is DSGOUSBMHGRTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O5/c1-2-34-22(33)31-9-8-14(12-31)13-35-21-27-10-16(11-28-21)29-19(32)17-18(23(24,25)26)36-20(30-17)15-6-4-3-5-7-15/h3-7,10-11,14H,2,8-9,12-13H2,1H3,(H,29,32).
What are the key properties of ethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
ethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 505.45 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163530120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).